logo   logo
logo Search | Help | MolPaint | Roadmap | Credits | Feedback


PUBCHEM-ZINC05647970

 MMsINC code: MMs03334710
Type: Neutral
Formula: C21H25ClO3
SMILES:   Clc1ccc(cc1)Cc1ccc(OC(CC)(C(OCCC)=O)C)cc1
InChI:   InChI=1/C21H25ClO3/c1-4-14-24-20(23)21(3,5-2)25-19-12-8-17(9-13-19)15-16-6-10-18(22)11-7-16/h6-13H,4-5,14-15H2,1-3H3/t21-/m1/s1

Download   format file 
Drug Similarity  |  Similarity to PDB ligands  
This browser does not support Java Applets.
Get the latest Java Plug-in here.
download 2D Mol File



download 3D Mol File

Potential Energy
Epot(MMFF94)=117.549 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 360.881 g/mol  logS: -6.07927  SlogP: 5.43147  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.118634  Sterimol/B1: 2.02857  Sterimol/B2: 3.90848  Sterimol/B3: 4.39078
  Sterimol/B4: 9.15398  Sterimol/L: 14.9349 
 
 Surface and Volume Properties
  Accessible surface: 663.991  Positive charged surface: 391.837  Negative charged surface: 272.154  Volume: 360
  Hydrophobic surface: 586.608  Hydrophilic surface: 77.383
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.